data_1VI # _chem_comp.id 1VI _chem_comp.name "3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide" _chem_comp.type NON-POLYMER _chem_comp.pdbx_type HETAIN _chem_comp.formula "C26 H25 F N4 O3 S" _chem_comp.mon_nstd_parent_comp_id ? _chem_comp.pdbx_synonyms ? _chem_comp.pdbx_formal_charge 0 _chem_comp.pdbx_initial_date 2016-12-06 _chem_comp.pdbx_modified_date 2017-03-28 _chem_comp.pdbx_ambiguous_flag N _chem_comp.pdbx_release_status REL _chem_comp.pdbx_replaced_by ? _chem_comp.pdbx_replaces ? _chem_comp.formula_weight 492.565 _chem_comp.one_letter_code ? _chem_comp.three_letter_code 1VI _chem_comp.pdbx_model_coordinates_details ? _chem_comp.pdbx_model_coordinates_missing_flag N _chem_comp.pdbx_ideal_coordinates_details Corina _chem_comp.pdbx_ideal_coordinates_missing_flag N _chem_comp.pdbx_model_coordinates_db_code 5ML5 _chem_comp.pdbx_subcomponent_list ? _chem_comp.pdbx_processing_site EBI # loop_ _chem_comp_atom.comp_id _chem_comp_atom.atom_id _chem_comp_atom.alt_atom_id _chem_comp_atom.type_symbol _chem_comp_atom.charge _chem_comp_atom.pdbx_align _chem_comp_atom.pdbx_aromatic_flag _chem_comp_atom.pdbx_leaving_atom_flag _chem_comp_atom.pdbx_stereo_config _chem_comp_atom.model_Cartn_x _chem_comp_atom.model_Cartn_y _chem_comp_atom.model_Cartn_z _chem_comp_atom.pdbx_model_Cartn_x_ideal _chem_comp_atom.pdbx_model_Cartn_y_ideal _chem_comp_atom.pdbx_model_Cartn_z_ideal _chem_comp_atom.pdbx_component_atom_id _chem_comp_atom.pdbx_component_comp_id _chem_comp_atom.pdbx_ordinal 1VI CAA C1 C 0 1 N N N 17.844 7.897 -24.451 7.086 -2.517 -2.281 CAA 1VI 1 1VI OAJ O1 O 0 1 N N N 18.507 9.192 -24.533 6.272 -1.460 -1.769 OAJ 1VI 2 1VI CAK C2 C 0 1 Y N N 19.532 9.283 -25.449 6.767 -0.752 -0.719 CAK 1VI 3 1VI CAL C3 C 0 1 Y N N 19.375 10.051 -26.643 8.013 -1.066 -0.198 CAL 1VI 4 1VI CAM C4 C 0 1 Y N N 20.387 10.135 -27.598 8.519 -0.343 0.865 CAM 1VI 5 1VI CAN C5 C 0 1 Y N N 21.605 9.446 -27.338 7.781 0.696 1.411 CAN 1VI 6 1VI OAC O2 O 0 1 N N N 22.688 9.455 -28.193 8.279 1.408 2.457 OAC 1VI 7 1VI CAB C6 C 0 1 N N N 23.635 8.305 -28.251 9.569 1.031 2.943 CAB 1VI 8 1VI CAO C7 C 0 1 Y N N 21.746 8.727 -26.151 6.534 1.010 0.890 CAO 1VI 9 1VI CAQ C8 C 0 1 Y N N 20.752 8.612 -25.168 6.029 0.287 -0.173 CAQ 1VI 10 1VI CAR C9 C 0 1 N N N 21.110 7.783 -24.026 4.677 0.632 -0.744 CAR 1VI 11 1VI CAS C10 C 0 1 N N N 21.654 6.461 -24.600 3.612 -0.263 -0.109 CAS 1VI 12 1VI CAT C11 C 0 1 N N N 21.801 5.276 -23.620 2.260 0.082 -0.679 CAT 1VI 13 1VI OAP O3 O 0 1 N N N 22.035 5.454 -22.449 2.159 0.958 -1.512 OAP 1VI 14 1VI NBC N1 N 0 1 N N N 21.829 4.107 -24.269 1.164 -0.583 -0.264 NBC 1VI 15 1VI CBG C12 C 0 1 Y N N 21.930 2.875 -23.720 -0.099 -0.194 -0.712 CBG 1VI 16 1VI CBF C13 C 0 1 Y N N 22.053 2.559 -22.362 -1.228 -0.814 -0.200 CBF 1VI 17 1VI NBH N2 N 0 1 Y N N 21.850 1.886 -24.655 -0.205 0.767 -1.618 NBH 1VI 18 1VI CBI C14 C 0 1 Y N N 21.964 0.535 -24.236 -1.376 1.172 -2.074 CBI 1VI 19 1VI CBD C15 C 0 1 Y N N 22.117 0.236 -22.906 -2.547 0.607 -1.623 CBD 1VI 20 1VI CBE C16 C 0 1 Y N N 22.211 1.228 -21.912 -2.488 -0.412 -0.660 CBE 1VI 21 1VI CBB C17 C 0 1 Y N N 22.291 0.904 -20.568 -3.717 -1.041 -0.145 CBB 1VI 22 1VI NBA N3 N 0 1 Y N N 21.828 1.740 -19.600 -3.941 -2.393 0.044 NBA 1VI 23 1VI CAZ C18 C 0 1 Y N N 21.949 1.162 -18.440 -5.205 -2.526 0.533 CAZ 1VI 24 1VI SAV S1 S 0 1 N N N 21.467 1.936 -16.931 -5.983 -4.052 0.947 SAV 1VI 25 1VI CAU C19 C 0 1 N N N 21.699 0.663 -15.726 -7.592 -3.441 1.510 CAU 1VI 26 1VI NAY N4 N 0 1 Y N N 22.470 -0.056 -18.621 -5.751 -1.338 0.649 NAY 1VI 27 1VI CAX C20 C 0 1 Y N N 22.695 -0.246 -19.919 -4.875 -0.397 0.250 CAX 1VI 28 1VI CAW C21 C 0 1 Y N N 23.275 -1.420 -20.358 -5.111 1.065 0.233 CAW 1VI 29 1VI CAE C22 C 0 1 Y N N 24.415 -1.483 -21.187 -4.064 1.946 0.507 CAE 1VI 30 1VI CAF C23 C 0 1 Y N N 25.002 -2.706 -21.595 -4.287 3.307 0.485 CAF 1VI 31 1VI CAG C24 C 0 1 Y N N 24.438 -3.904 -21.198 -5.549 3.800 0.192 CAG 1VI 32 1VI FAD F1 F 0 1 N N N 24.962 -5.131 -21.607 -5.762 5.134 0.172 FAD 1VI 33 1VI CAH C25 C 0 1 Y N N 23.290 -3.853 -20.390 -6.592 2.929 -0.081 CAH 1VI 34 1VI CAI C26 C 0 1 Y N N 22.705 -2.660 -19.968 -6.378 1.566 -0.062 CAI 1VI 35 1VI H1 H1 H 0 1 N N N 17.048 7.939 -23.693 8.036 -2.109 -2.625 H1 1VI 36 1VI H2 H2 H 0 1 N N N 17.406 7.647 -25.429 7.268 -3.249 -1.494 H2 1VI 37 1VI H3 H3 H 0 1 N N N 18.577 7.127 -24.170 6.574 -2.999 -3.114 H3 1VI 38 1VI H4 H4 H 0 1 N N N 18.449 10.580 -26.810 8.588 -1.876 -0.623 H4 1VI 39 1VI H5 H5 H 0 1 N N N 20.251 10.704 -28.506 9.490 -0.587 1.271 H5 1VI 40 1VI H6 H6 H 0 1 N N N 24.421 8.514 -28.992 9.542 -0.005 3.280 H6 1VI 41 1VI H7 H7 H 0 1 N N N 24.093 8.157 -27.262 10.303 1.133 2.143 H7 1VI 42 1VI H8 H8 H 0 1 N N N 23.089 7.395 -28.542 9.847 1.677 3.776 H8 1VI 43 1VI H9 H9 H 0 1 N N N 22.686 8.224 -25.977 5.959 1.819 1.315 H9 1VI 44 1VI H10 H10 H 0 1 N N N 21.882 8.281 -23.422 4.449 1.676 -0.530 H10 1VI 45 1VI H11 H11 H 0 1 N N N 20.224 7.591 -23.403 4.688 0.476 -1.822 H11 1VI 46 1VI H12 H12 H 0 1 N N N 20.973 6.144 -25.404 3.840 -1.308 -0.322 H12 1VI 47 1VI H13 H13 H 0 1 N N N 22.649 6.667 -25.022 3.601 -0.107 0.970 H13 1VI 48 1VI H14 H14 H 0 1 N N N 21.769 4.148 -25.266 1.253 -1.332 0.346 H14 1VI 49 1VI H15 H15 H 0 1 N N N 22.026 3.357 -21.635 -1.137 -1.594 0.541 H15 1VI 50 1VI H16 H16 H 0 1 N N N 21.930 -0.260 -24.966 -1.415 1.959 -2.813 H16 1VI 51 1VI H17 H17 H 0 1 N N N 22.167 -0.801 -22.610 -3.500 0.946 -2.003 H17 1VI 52 1VI H18 H18 H 0 1 N N N 21.454 2.654 -19.755 -3.315 -3.112 -0.138 H18 1VI 53 1VI H19 H19 H 0 1 N N N 21.423 1.044 -14.732 -7.450 -2.772 2.358 H19 1VI 54 1VI H20 H20 H 0 1 N N N 21.064 -0.199 -15.977 -8.079 -2.901 0.698 H20 1VI 55 1VI H21 H21 H 0 1 N N N 22.754 0.352 -15.720 -8.215 -4.283 1.811 H21 1VI 56 1VI H23 H23 H 0 1 N N N 24.859 -0.559 -21.525 -3.081 1.563 0.737 H23 1VI 57 1VI H24 H24 H 0 1 N N N 25.887 -2.702 -22.214 -3.478 3.990 0.697 H24 1VI 58 1VI H25 H25 H 0 1 N N N 22.838 -4.784 -20.080 -7.573 3.318 -0.309 H25 1VI 59 1VI H26 H26 H 0 1 N N N 21.822 -2.679 -19.347 -7.191 0.889 -0.279 H26 1VI 60 # loop_ _chem_comp_bond.comp_id _chem_comp_bond.atom_id_1 _chem_comp_bond.atom_id_2 _chem_comp_bond.value_order _chem_comp_bond.pdbx_aromatic_flag _chem_comp_bond.pdbx_stereo_config _chem_comp_bond.pdbx_ordinal 1VI CAB OAC SING N N 1 1VI OAC CAN SING N N 2 1VI CAM CAN DOUB Y N 3 1VI CAM CAL SING Y N 4 1VI CAN CAO SING Y N 5 1VI CAL CAK DOUB Y N 6 1VI CAO CAQ DOUB Y N 7 1VI CAK CAQ SING Y N 8 1VI CAK OAJ SING N N 9 1VI CAQ CAR SING N N 10 1VI NBH CBI DOUB Y N 11 1VI NBH CBG SING Y N 12 1VI CAS CAR SING N N 13 1VI CAS CAT SING N N 14 1VI OAJ CAA SING N N 15 1VI NBC CBG SING N N 16 1VI NBC CAT SING N N 17 1VI CBI CBD SING Y N 18 1VI CBG CBF DOUB Y N 19 1VI CAT OAP DOUB N N 20 1VI CBD CBE DOUB Y N 21 1VI CBF CBE SING Y N 22 1VI CBE CBB SING N N 23 1VI FAD CAG SING N N 24 1VI CAF CAG DOUB Y N 25 1VI CAF CAE SING Y N 26 1VI CAG CAH SING Y N 27 1VI CAE CAW DOUB Y N 28 1VI CBB CAX DOUB Y N 29 1VI CBB NBA SING Y N 30 1VI CAH CAI DOUB Y N 31 1VI CAW CAI SING Y N 32 1VI CAW CAX SING N N 33 1VI CAX NAY SING Y N 34 1VI NBA CAZ SING Y N 35 1VI NAY CAZ DOUB Y N 36 1VI CAZ SAV SING N N 37 1VI SAV CAU SING N N 38 1VI CAA H1 SING N N 39 1VI CAA H2 SING N N 40 1VI CAA H3 SING N N 41 1VI CAL H4 SING N N 42 1VI CAM H5 SING N N 43 1VI CAB H6 SING N N 44 1VI CAB H7 SING N N 45 1VI CAB H8 SING N N 46 1VI CAO H9 SING N N 47 1VI CAR H10 SING N N 48 1VI CAR H11 SING N N 49 1VI CAS H12 SING N N 50 1VI CAS H13 SING N N 51 1VI NBC H14 SING N N 52 1VI CBF H15 SING N N 53 1VI CBI H16 SING N N 54 1VI CBD H17 SING N N 55 1VI NBA H18 SING N N 56 1VI CAU H19 SING N N 57 1VI CAU H20 SING N N 58 1VI CAU H21 SING N N 59 1VI CAE H23 SING N N 60 1VI CAF H24 SING N N 61 1VI CAH H25 SING N N 62 1VI CAI H26 SING N N 63 # loop_ _pdbx_chem_comp_descriptor.comp_id _pdbx_chem_comp_descriptor.type _pdbx_chem_comp_descriptor.program _pdbx_chem_comp_descriptor.program_version _pdbx_chem_comp_descriptor.descriptor 1VI InChI InChI 1.03 "InChI=1S/C26H25FN4O3S/c1-33-20-9-10-21(34-2)17(14-20)6-11-23(32)29-22-15-18(12-13-28-22)25-24(30-26(31-25)35-3)16-4-7-19(27)8-5-16/h4-5,7-10,12-15H,6,11H2,1-3H3,(H,30,31)(H,28,29,32)" 1VI InChIKey InChI 1.03 DXYUGELYNOLVBZ-UHFFFAOYSA-N 1VI SMILES_CANONICAL CACTVS 3.385 "COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1" 1VI SMILES CACTVS 3.385 "COc1ccc(OC)c(CCC(=O)Nc2cc(ccn2)c3[nH]c(SC)nc3c4ccc(F)cc4)c1" 1VI SMILES_CANONICAL "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC" 1VI SMILES "OpenEye OEToolkits" 2.0.6 "COc1ccc(c(c1)CCC(=O)Nc2cc(ccn2)c3c(nc([nH]3)SC)c4ccc(cc4)F)OC" # loop_ _pdbx_chem_comp_identifier.comp_id _pdbx_chem_comp_identifier.type _pdbx_chem_comp_identifier.program _pdbx_chem_comp_identifier.program_version _pdbx_chem_comp_identifier.identifier 1VI "SYSTEMATIC NAME" "OpenEye OEToolkits" 2.0.6 "3-(2,5-dimethoxyphenyl)-~{N}-[4-[4-(4-fluorophenyl)-2-methylsulfanyl-1~{H}-imidazol-5-yl]pyridin-2-yl]propanamide" # loop_ _pdbx_chem_comp_audit.comp_id _pdbx_chem_comp_audit.action_type _pdbx_chem_comp_audit.date _pdbx_chem_comp_audit.processing_site 1VI "Create component" 2016-12-06 EBI 1VI "Initial release" 2017-04-02 RCSB #